Chemical graph theory is the

topology Topology (from the Greek language, Greek words , and ) is the branch of mathematics concerned with the properties of a Mathematical object, geometric object that are preserved under Continuous function, continuous Deformation theory, deformat ...

branch of mathematical chemistry which applies

graph theory In mathematics and computer science, graph theory is the study of ''graph (discrete mathematics), graphs'', which are mathematical structures used to model pairwise relations between objects. A graph in this context is made up of ''Vertex (graph ...

to mathematical modelling of chemical phenomena. The pioneers of chemical graph theory are Alexandru Balaban, Ante Graovac, Iván Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić (also Harry Wiener and others). In 1988, it was reported that several hundred researchers worked in this area, producing about 500 articles annually. A number of monographs have been written in the area, including the two-volume comprehensive text by Trinajstić, ''Chemical Graph Theory'', that summarized the field up to mid-1980s. The adherents of the theory maintain that the properties of a chemical graph (i.e., a graph-theoretical representation of a

molecule A molecule is a group of two or more atoms that are held together by Force, attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemi ...

) give valuable insights into the chemical phenomena. Others contend that graphs play only a fringe role in chemical research.D.H. Rouvray, "Combinatorics in Chemistry", pp. 1955-1982, in: Ronald Graham, Martin Grötschel, László Lovász (Eds.) (1996) '' Handbook of Combinatorics,'' vol. II, One variant of the theory is the representation of materials as infinite Euclidean graphs, particularly crystals by periodic graphs.

References

Theoretical chemistry Mathematical chemistry Application-specific graphs {{theoretical-chem-stub

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References